(2R,3S,4R)-2-(hydroxymethyl)-5-[6-[2-(1H-imidazol-5-yl)ethylamino]purin-9-yl]oxolane-3,4-diol

C15H19N7O4 — CID 46877193

IUPAC(2R,3S,4R)-2-(hydroxymethyl)-5-[6-[2-(1H-imidazol-5-yl)ethylamino]purin-9-yl]oxolane-3,4-diol
SMILESOC[C@H]1OC(n2cnc3c(NCCc4cnc[nH]4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C15H19N7O4/c23-4-9-11(24)12(25)15(26-9)22-7-21-10-13(19-6-20-14(10)22)17-2-1-8-3-16-5-18-8/h3,5-7,9,11-12,15,23-25H,1-2,4H2,(H,16,18)(H,17,19,20)/t9-,11-,12-,15?/m1/s1
InChIKeyFSHTYAMZKGATIU-FJFSNTMWSA-N
MW361.36 g/mol
LogP-1.18
Rot. Bonds6

About (2R,3S,4R)-2-(hydroxymethyl)-5-[6-[2-(1H-imidazol-5-yl)ethylamino]purin-9-yl]oxolane-3,4-diol

(2R,3S,4R)-2-(hydroxymethyl)-5-[6-[2-(1H-imidazol-5-yl)ethylamino]purin-9-yl]oxolane-3,4-diol (PubChem CID 46877193) has the molecular formula C15H19N7O4 and a molecular weight of 361.36 g/mol. Its IUPAC name is (2R,3S,4R)-2-(hydroxymethyl)-5-[6-[2-(1H-imidazol-5-yl)ethylamino]purin-9-yl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R)-2-(hydroxymethyl)-5-[6-[2-(1H-imidazol-5-yl)ethylamino]purin-9-yl]oxolane-3,4-diol
PubChem CID46877193
Molecular FormulaC15H19N7O4
Molecular Weight361.36 g/mol
Exact Mass361.15
IUPAC Name(2R,3S,4R)-2-(hydroxymethyl)-5-[6-[2-(1H-imidazol-5-yl)ethylamino]purin-9-yl]oxolane-3,4-diol
SMILESOC[C@H]1OC(n2cnc3c(NCCc4cnc[nH]4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C15H19N7O4/c23-4-9-11(24)12(25)15(26-9)22-7-21-10-13(19-6-20-14(10)22)17-2-1-8-3-16-5-18-8/h3,5-7,9,11-12,15,23-25H,1-2,4H2,(H,16,18)(H,17,19,20)/t9-,11-,12-,15?/m1/s1
InChIKeyFSHTYAMZKGATIU-FJFSNTMWSA-N
XLogP-1.18
TPSA154.23 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.36
LogP ≤ 5-1.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R)-2-(hydroxymethyl)-5-[6-[2-(1H-imidazol-5-yl)ethylamino]purin-9-yl]oxolane-3,4-diol?
The IUPAC name of (2R,3S,4R)-2-(hydroxymethyl)-5-[6-[2-(1H-imidazol-5-yl)ethylamino]purin-9-yl]oxolane-3,4-diol (CID 46877193) is (2R,3S,4R)-2-(hydroxymethyl)-5-[6-[2-(1H-imidazol-5-yl)ethylamino]purin-9-yl]oxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4R)-2-(hydroxymethyl)-5-[6-[2-(1H-imidazol-5-yl)ethylamino]purin-9-yl]oxolane-3,4-diol?
The canonical SMILES for (2R,3S,4R)-2-(hydroxymethyl)-5-[6-[2-(1H-imidazol-5-yl)ethylamino]purin-9-yl]oxolane-3,4-diol is OC[C@H]1OC(n2cnc3c(NCCc4cnc[nH]4)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4R)-2-(hydroxymethyl)-5-[6-[2-(1H-imidazol-5-yl)ethylamino]purin-9-yl]oxolane-3,4-diol?
The InChIKey is FSHTYAMZKGATIU-FJFSNTMWSA-N. The full InChI is InChI=1S/C15H19N7O4/c23-4-9-11(24)12(25)15(26-9)22-7-21-10-13(19-6-20-14(10)22)17-2-1-8-3-16-5-18-8/h3,5-7,9,11-12,15,23-25H,1-2,4H2,(H,16,18)(H,17,19,20)/t9-,11-,12-,15?/m1/s1.
What are the key properties of (2R,3S,4R)-2-(hydroxymethyl)-5-[6-[2-(1H-imidazol-5-yl)ethylamino]purin-9-yl]oxolane-3,4-diol?
(2R,3S,4R)-2-(hydroxymethyl)-5-[6-[2-(1H-imidazol-5-yl)ethylamino]purin-9-yl]oxolane-3,4-diol has a molecular weight of 361.36 g/mol, XLogP of -1.18, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R)-2-(hydroxymethyl)-5-[6-[2-(1H-imidazol-5-yl)ethylamino]purin-9-yl]oxolane-3,4-diol is sourced from PubChem (CID 46877193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).